CID 5479271

Chembl94266

Structural Information

Molecular Formula
C27H37N3O5
SMILES
C[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C27H37N3O5/c1-18(24(28)32)29-25(33)21(15-19-11-7-5-8-12-19)17-23(31)22(16-20-13-9-6-10-14-20)30-26(34)35-27(2,3)4/h5-14,18,21-23,31H,15-17H2,1-4H3,(H2,28,32)(H,29,33)(H,30,34)/t18-,21+,22-,23-/m0/s1
InChIKey
DQSHGZUSIDYAHS-AWDZXFJFSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.27332 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.28060 219.7
[M+Na]+ 506.26254 216.2
[M-H]- 482.26604 222.2
[M+NH4]+ 501.30714 223.8
[M+K]+ 522.23648 215.6
[M+H-H2O]+ 466.27058 210.2
[M+HCOO]- 528.27152 233.7
[M+CH3COO]- 542.28717 245.2
[M+Na-2H]- 504.24799 214.4
[M]+ 483.27277 218.2
[M]- 483.27387 218.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.